ZnSe:Mn电子态的DV-SCC原子簇计算

Calculation on the Electronic States of ZnSe:Mn by DV-SCC-Cluster Method

本文用DV-SCC原子簇方法计算了ZnSe:Mn的电子态。Mn3d杂质态位于带隙中,与Se4p及Zn4s有较强的杂化,对三种情况下电子态的分析认为,簇外电荷量及原子簇电荷量的选取方法,对结果影响很大,自旋极化计算,得到的Mn 3d杂质态的跃迁能量与实验值很好地符合。用自洽场方法计算的晶场参数表明:自洽方法,被函数靠近芯区部分分布较合理,外部分布误差较大。

The electronic states of ZnSe: Mn have been calculated using DV-SCC-Cluster method. The impurity states of Mn 3d are in the gap. The analysis on the electronic states under three calculation conditions convinces us that the charge of embedded atoms and that of cluster should be determined in some manner to get a correct electron distribution. The crystal field parameters were also calculated by means of self consistent field method of ion. The results indicate that the wave function of d near the core region are reasonably distributed, while the wave function has larger misdistribution at the outer core region.